Mrv0541 10101211212D          

 45 47  0  0  0  0            999 V2000
   -0.8482    6.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056    0.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3672    3.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    1.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1838    6.2003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7209    0.5122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2564    3.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9908    6.0287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0535    0.0273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0770    5.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6139    0.5122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2564    4.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    2.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3233    4.8727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3590    1.2968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9709    4.4713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1956    3.0038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1518    4.0657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239    2.7489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    1.9642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6038    6.5808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535   -0.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7915    4.7957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986    0.2572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420    4.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6620    9.1287    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7513    8.7106    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2439    8.0395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4509   -1.6538    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6160   -1.7149    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5120   -0.4887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3331    7.6214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771   -0.5497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7713    5.4858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660    1.2968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9976    8.3750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640   -1.1018    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8909    6.6252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500   -0.3027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627    6.8506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759   -0.7322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7689    5.6576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7430   -0.3027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9645    4.3535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738    1.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  1  0  0  0
  6  2  1  1  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 13  7  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17  3  2  0  0  0  0
 17 13  1  4  0  0  0
 18  3  1  0  0  0  0
 14 18  1  1  0  0  0
 19  4  2  0  0  0  0
 19  7  1  0  0  0  0
 20  4  1  0  0  0  0
 20 13  1  0  0  0  0
 15 20  1  1  0  0  0
  8 21  1  6  0  0  0
  9 22  1  6  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
 25 12  2  0  0  0  0
 32  1  1  0  0  0  0
 33  2  1  0  0  0  0
 34  5  1  0  0  0  0
 34 14  1  0  0  0  0
 35  6  1  0  0  0  0
 35 15  1  0  0  0  0
 36 26  1  0  0  0  0
 36 27  1  0  0  0  0
 36 28  2  0  0  0  0
 36 32  1  0  0  0  0
 37 29  1  0  0  0  0
 37 30  1  0  0  0  0
 37 31  2  0  0  0  0
 37 33  1  0  0  0  0
  5 38  1  6  0  0  0
  6 39  1  6  0  0  0
  8 40  1  1  0  0  0
  9 41  1  1  0  0  0
 10 42  1  1  0  0  0
 11 43  1  1  0  0  0
 14 44  1  6  0  0  0
 15 45  1  6  0  0  0
M  CHG  4  26  -1  27  -1  29  -1  30  -1
M  END
> <DATABASE_ID>
M2MDB003585

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@]1(COP([O-])([O-])=O)O[C@@]([H])(NC=NC2=C(N=CN2[C@]2([H])O[C@]([H])(COP([O-])([O-])=O)[C@@]([H])(O)[C@@]2([H])O)C(N)=O)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C15H25N5O15P2/c16-12(25)7-13(17-3-18-14-10(23)8(21)5(34-14)1-32-36(26,27)28)20(4-19-7)15-11(24)9(22)6(35-15)2-33-37(29,30)31/h3-6,8-11,14-15,21-24H,1-2H2,(H2,16,25)(H,17,18)(H2,26,27,28)(H2,29,30,31)/p-4/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1

> <INCHI_KEY>
QOUSHGMTBIIAHR-KEOHHSTQSA-J

> <FORMULA>
C15H21N5O15P2

> <MOLECULAR_WEIGHT>
573.2993

> <EXACT_MASS>
573.050938051

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
47.37770059166903

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4R,5R)-5-(N'-{4-carbamoyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl]-1H-imidazol-5-yl}imidamido)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

> <ALOGPS_LOGP>
-1.91

> <JCHEM_LOGP>
-5.499596393332748

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.6873312196662242

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.210523495823332

> <JCHEM_PKA_STRONGEST_BASIC>
6.746165667244012

> <JCHEM_POLAR_SURFACE_AREA>
329.52000000000004

> <JCHEM_REFRACTIVITY>
110.08709999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(N'-{5-carbamoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl]imidazol-4-yl}imidamido)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB23195

> <GENERIC_NAME>
1-(5-phosphoribosyl)-5-((5-phosphoribosylamino)methylideneamino)imidazole-4-carboxamide

$$$$